Identification of novel inhibitors for SARS-CoV-2 as therapeutic options using machine learning-based virtual screening, molecular docking and MD simulation
The new coronavirus SARS-COV-2, which emerged in late 2019 from Wuhan city of China
was regarded as causing agent of the COVID-19 pandemic. The primary protease which is …
was regarded as causing agent of the COVID-19 pandemic. The primary protease which is …
Design, synthesis, in vitro evaluation, and docking studies on ibuprofen derived 1,3,4-oxadiazole derivatives as dual α-glucosidase and urease inhibitors
Present study aimed at the discovery of new non-sugar α-glucosidase inhibitors includes
synthesis of a series of 1, 3, 4-oxadiazole based Schiff base derivatives of ibuprofen. Initially …
synthesis of a series of 1, 3, 4-oxadiazole based Schiff base derivatives of ibuprofen. Initially …
Identification of polypharmacological anticancerous molecules against Aurora kinase family of proteins
Abstract The Human Aurora Kinase (AURK) protein family is the key player of cell cycle
events including spindle assembly, kinetochore formation, chromosomal segregation …
events including spindle assembly, kinetochore formation, chromosomal segregation …
A Deep Learning-Based Quantitative Structure–Activity Relationship System Construct Prediction Model of Agonist and Antagonist with High Performance
Y Matsuzaka, Y Uesawa - International Journal of Molecular Sciences, 2022 - mdpi.com
Molecular design and evaluation for drug development and chemical safety assessment
have been advanced by quantitative structure–activity relationship (QSAR) using artificial …
have been advanced by quantitative structure–activity relationship (QSAR) using artificial …
[HTML][HTML] Machine Learning-Assisted Drug Repurposing Framework for Discovery of Aurora Kinase B Inhibitors
Background: Aurora kinase B (AurB) is a pivotal regulator of mitosis, making it a compelling
target for cancer therapy. Despite significant advances in protein kinase inhibitor …
target for cancer therapy. Despite significant advances in protein kinase inhibitor …
Pharmacophore Synergism in Diverse Scaffold Clinches in Aurora Kinase B
VH Masand, SA Al-Hussain, MM Rathore… - International Journal of …, 2022 - mdpi.com
Aurora kinase B (AKB) is a crucial signaling kinase with an important role in cell division.
Therefore, inhibition of AKB is an attractive approach to the treatment of cancer. In the …
Therefore, inhibition of AKB is an attractive approach to the treatment of cancer. In the …
Sesame oil ameliorates valproic acid-induced hepatotoxicity in mice: integrated in vivo–in silico study
Sesame oil (SO) has been exhibited to have anti-inflammatory and antioxidant influences.
The goal of this experiment was to look into SO's hepato-protective properties and …
The goal of this experiment was to look into SO's hepato-protective properties and …
Binding energy analysis and molecular dynamic simulation studies of the designed orally active, non-toxic GABARAP modulators
MP Nambiar, N Ashwanikumar, A Anoop… - Journal of Biomolecular …, 2023 - Taylor & Francis
Epilepsy is a severe neurological disorder that occurs when the communication between the
neurons is disturbed. Gamma-amino butyric acid-associated protein (GABARAP) plays a key …
neurons is disturbed. Gamma-amino butyric acid-associated protein (GABARAP) plays a key …
using machine learning-based virtual screening, molecular
P Li, SM Jan¹, AU Rehman, P Heº - … Life Sciences: The Nobel …, 2025 - books.google.com
SARS-CoV-2 is a single-strand RNA, positive sense, and enveloped beta coronavirus that
causes respiratory, nervous, hepatic, and human gastrointestinal diseases (Tahir ul Qamar …
causes respiratory, nervous, hepatic, and human gastrointestinal diseases (Tahir ul Qamar …
Virtual Tools and Screening Designs for Drug Discovery and New Drug Development
S Dubey - Software and Programming Tools in Pharmaceutical …, 2024 - benthamdirect.com
The synergy between virtual tools and screening designs has catalyzed a transformative
shift in drug discovery and new drug development. Leveraging computational models …
shift in drug discovery and new drug development. Leveraging computational models …